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55764-25-5 molecular structure
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1-[(2-methylfuran-3-yl)sulfanyl]ethan-1-one

ChemBase ID: 140039
Molecular Formular: C7H8O2S
Molecular Mass: 156.20222
Monoisotopic Mass: 156.0245005
SMILES and InChIs

SMILES:
Cc1c(cco1)SC(=O)C
Canonical SMILES:
CC(=O)Sc1ccoc1C
InChI:
InChI=1S/C7H8O2S/c1-5-7(3-4-9-5)10-6(2)8/h3-4H,1-2H3
InChIKey:
PQFIBPDAGFGLBY-UHFFFAOYSA-N

Cite this record

CBID:140039 http://www.chembase.cn/molecule-140039.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[(2-methylfuran-3-yl)sulfanyl]ethan-1-one
IUPAC Traditional name
1-[(2-methylfuran-3-yl)sulfanyl]ethanone
Synonyms
2-Methylfuran-3-thioacetate
2-Methyl-3-furyl thioacetate
3-(Acetylthio)-2-methylfuran
S-(2-methyl-3-furyl) ethanethioate
Ethanethioic acid, S-(2-methyl-3-furanyl) ester
MFT Acetate
2-Methyl-3-furanthiol acetate
2-甲基-3-呋喃硫醇乙酸酯
CAS Number
55764-25-5
EC Number
259-801-0
MDL Number
MFCD01632595
PubChem SID
162234284
PubChem CID
108765
FEMA ID
3973
Flavis Number
13.153

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
W397301 external link Add to cart Please log in.
Data Source Data ID
PubChem 108765 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.3948681  LogD (pH = 7.4) 1.3948681 
Log P 1.3948681  Molar Refractivity 41.2968 cm3
Polarizability 15.801586 Å3 Polar Surface Area 30.21 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
225-235 °C/29.9 mmHg expand Show data source
Flash Point
140 °F expand Show data source
60 °C expand Show data source
Density
1.138 g/mL at 25 °C expand Show data source
Refractive Index
n20/D 1.520 expand Show data source
Organoleptic
meaty expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
UN Number
3272 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
22-37/38-41 expand Show data source
Safety Statements
26-39 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H226-H302-H315-H318-H335 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 3272 3/PG 3 expand Show data source
Purity
≥80% expand Show data source
Grade
Kosher expand Show data source
Empirical Formula (Hill Notation)
C7H8O2S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - W397301 external link
Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
25 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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